Constraint-Aware Quantum Optimization of Defect Configurations in Doped ZrO2: XY-Mixer QAOA and Grover Adaptive Search (opens in new tab)

Quantum optimization offers a route to searching the large defect-configuration spaces that arise in materials design. We develop an end-to-end, constraint-aware quantum optimization workflow for composition-defect search in a doped ZrO2 thermal-barrier-coating (TBC) material system, using a MACE-MPA-0 energy dataset to fit a 24-variable QUBO over 8 cation-occupation and 16 oxygen-vacancy variables with exactly two rare-earth substitutions and...